ACCESSION: MSBNK-Eawag-EQ01076608
RECORD_TITLE: Pilocarpine; LC-ESI-QFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10766
CH$NAME: Pilocarpine
CH$NAME: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
CH$NAME: 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H16N2O2
CH$EXACT_MASS: 208.1211778
CH$SMILES: CCC1C(COC1=O)CC2=CN=CN2C
CH$IUPAC: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
CH$LINK: CAS 54-71-7
CH$LINK: CHEBI 39460
CH$LINK: PUBCHEM CID:5910
CH$LINK: INCHIKEY QCHFTSOMWOSFHM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4653
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.369 min
MS$FOCUSED_ION: BASE_PEAK 209.128
MS$FOCUSED_ION: PRECURSOR_M/Z 209.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0002-9000000000-e60b92c008d04beb946c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.22
  54.0338 C3H4N+ 1 54.0338 -0.11
  55.0416 C3H5N+ 1 55.0417 -0.82
  55.0543 C4H7+ 1 55.0542 0.79
  56.0493 C3H6N+ 1 56.0495 -2.74
  67.0541 C5H7+ 1 67.0542 -2.19
  68.0494 C4H6N+ 1 68.0495 -0.4
  80.0496 C5H6N+ 1 80.0495 1.32
  81.0447 C4H5N2+ 1 81.0447 -0.23
  94.0652 C6H8N+ 1 94.0651 0.73
  95.0603 C5H7N2+ 1 95.0604 -0.28
  96.0682 C5H8N2+ 1 96.0682 -0.41
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0385 2379115.8 24
  54.0338 23747152 249
  55.0416 6467854.5 67
  55.0543 1444903.5 15
  56.0493 1047718.7 10
  67.0541 1206230 12
  68.0494 37221716 390
  80.0496 3395784.8 35
  81.0447 17236126 180
  94.0652 2653485.8 27
  95.0603 95176048 999
  96.0682 15264542 160
//
